Jeng-Da Chai, Ph.D. - Publications

Affiliations: 
Physics National Taiwan University, London, Taipei City, Taiwan 
Area:
Density Functional Theory
Website:
http://web.phys.ntu.edu.tw/jdchai/

42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Deng Q, Chai JD. Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT. Acs Omega. 4: 14202-14210. PMID 31508542 DOI: 10.1021/acsomega.9b01259  0.04
2019 Xuan F, Chai JD, Su H. Local Density Approximation for the Short-Range Exchange Free Energy Functional. Acs Omega. 4: 7675-7683. PMID 31459859 DOI: 10.1021/acsomega.9b00303  0.04
2019 Seenithurai S, Chai JD. Electronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory. Scientific Reports. 9: 12139. PMID 31431672 DOI: 10.1038/s41598-019-48560-z  1
2019 Chung JH, Chai JD. Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory. Scientific Reports. 9: 2907. PMID 30814641 DOI: 10.1038/s41598-019-39524-4  0.08
2018 Vikramaditya T, Chai JD, Lin ST. Impact of Non-Empirically Tuning the Range-Separation Parameter of Long-Range Corrected Hybrid Functionals on Ionization Potentials, Electron Affinities, and Fundamental Gaps. Journal of Computational Chemistry. PMID 30251265 DOI: 10.1002/jcc.25575  1
2018 Seenithurai S, Chai JD. Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT. Scientific Reports. 8: 13538. PMID 30202018 DOI: 10.1038/s41598-018-31947-9  1
2017 Seenithurai S, Chai JD. Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study. Scientific Reports. 7: 4966. PMID 28694445 DOI: 10.1038/s41598-017-05202-6  1
2017 Chai JD. Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes. The Journal of Chemical Physics. 146: 044102. PMID 28147520 DOI: 10.1063/1.4974163  0.01
2016 Wang CW, Hui K, Chai JD. Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections. The Journal of Chemical Physics. 145: 204101. PMID 27908104 DOI: 10.1063/1.4967814  1
2016 Wu CS, Lee PY, Chai JD. Electronic Properties of Cyclacenes from TAO-DFT. Scientific Reports. 6: 37249. PMID 27853249 DOI: 10.1038/srep37249  1
2016 Seenithurai S, Chai JD. Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study. Scientific Reports. 6: 33081. PMID 27609626 DOI: 10.1038/srep33081  1
2016 Yeh CN, Chai JD. Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study. Scientific Reports. 6: 30562. PMID 27457289 DOI: 10.1038/srep30562  1
2016 Hui K, Chai JD. SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters. The Journal of Chemical Physics. 144: 044114. PMID 26827209 DOI: 10.1063/1.4940734  1
2016 Chen YT, Hui K, Chai JD. The van der Waals interactions in rare-gas dimers: the role of interparticle interactions. Physical Chemistry Chemical Physics : Pccp. PMID 26738722 DOI: 10.1039/c5cp06317e  1
2015 Lee JC, Chai JD, Lin ST. Assessment of density functional methods for exciton binding energies and related optoelectronic properties Rsc Advances. 5: 101370-101376. DOI: 10.1039/c5ra20085g  1
2015 Wu CS, Chai JD. Electronic properties of zigzag graphene nanoribbons studied by TAO-DFT Journal of Chemical Theory and Computation. 11: 2003-2011. DOI: 10.1021/ct500999m  1
2014 Peng WT, Chai JD. Assessment of asymptotically corrected model potentials for charge-transfer-like excitations in oligoacenes. Physical Chemistry Chemical Physics : Pccp. 16: 21564-9. PMID 25188860 DOI: 10.1039/c4cp02946a  1
2014 Chai JD. Thermally-assisted-occupation density functional theory with generalized-gradient approximations. The Journal of Chemical Physics. 140: 18A521. PMID 24832329 DOI: 10.1063/1.4867532  1
2014 Li HC, Chai JD, Tsai MK. Assessment of dispersion-improved exchange-correlation functionals for the simulation of CO2 binding by alcoholamines International Journal of Quantum Chemistry. 114: 805-812. DOI: 10.1002/qua.24670  1
2013 Lin YS, Li GD, Mao SP, Chai JD. Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections. Journal of Chemical Theory and Computation. 9: 263-72. PMID 26589028 DOI: 10.1021/ct300715s  1
2013 Tsai CW, Su YC, Li GD, Chai JD. Assessment of density functional methods with correct asymptotic behavior. Physical Chemistry Chemical Physics : Pccp. 15: 8352-61. PMID 23619978 DOI: 10.1039/c3cp50441g  1
2013 Chai JD, Chen PT. Restoration of the derivative discontinuity in Kohn-Sham density functional theory: an efficient scheme for energy gap correction. Physical Review Letters. 110: 033002. PMID 23373919 DOI: 10.1103/PhysRevLett.110.033002  1
2013 Sumida K, Stück D, Mino L, Chai JD, Bloch ED, Zavorotynska O, Murray LJ, Dinc? M, Chavan S, Bordiga S, Head-Gordon M, Long JR. Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. Journal of the American Chemical Society. 135: 1083-91. PMID 23244036 DOI: 10.1021/ja310173e  1
2013 Pan CR, Fang PT, Chai JD. Asymptotic correction schemes for semilocal exchange-correlation functionals Physical Review a - Atomic, Molecular, and Optical Physics. 87. DOI: 10.1103/PhysRevA.87.052510  1
2012 Pan PR, Lin YS, Tsai MK, Kuo JL, Chai JD. Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation. Physical Chemistry Chemical Physics : Pccp. 14: 10705-12. PMID 22739532 DOI: 10.1039/c2cp41116d  1
2012 Li JH, Chai JD, Guo GY, Hayashi M. Significant role of the DNA backbone in mediating the transition origin of electronic excitations of B-DNA--implication from long range corrected TDDFT and quantified NTO analysis. Physical Chemistry Chemical Physics : Pccp. 14: 9092-103. PMID 22641198 DOI: 10.1039/c2cp23676a  1
2012 Lin YS, Tsai CW, Li GD, Chai JD. Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections. The Journal of Chemical Physics. 136: 154109. PMID 22519317 DOI: 10.1063/1.4704370  1
2012 Chai JD. Density functional theory with fractional orbital occupations. The Journal of Chemical Physics. 136: 154104. PMID 22519312 DOI: 10.1063/1.3703894  1
2012 Pan PR, Lin YS, Tsai MK, Kuo JL, Chai JD. Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation Physical Chemistry Chemical Physics. 14: 10705-10712. DOI: 10.1039/c2cp41116d  1
2012 Chai JD, Mao SP. Seeking for reliable double-hybrid density functionals without fitting parameters: The PBE0-2 functional Chemical Physics Letters. 538: 121-125. DOI: 10.1016/j.cplett.2012.04.045  1
2011 Li JH, Chai JD, Guo GY, Hayashi M. The quantified NTO analysis for the electronic excitations of molecular many-body systems Chemical Physics Letters. 514: 362-367. DOI: 10.1016/j.cplett.2011.08.066  1
2009 Chai JD, Head-Gordon M. Long-range corrected double-hybrid density functionals. The Journal of Chemical Physics. 131: 174105. PMID 19894996 DOI: 10.1063/1.3244209  1
2009 Parkhill JA, Chai JD, Dutoi AD, Head-Gordon M. The exchange energy of a uniform electron gas experiencing a new, flexible range separation Chemical Physics Letters. 478: 283-286. DOI: 10.1016/j.cplett.2009.07.052  1
2009 Chai JD, Lignères VL, Ho G, Carter EA, Weeks JD. Orbital-free density functional theory: Linear scaling methods for kinetic potentials, and applications to solid Al and Si Chemical Physics Letters. 473: 263-267. DOI: 10.1016/j.cplett.2009.03.064  1
2008 Chai JD, Head-Gordon M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 10: 6615-20. PMID 18989472 DOI: 10.1039/b810189b  1
2008 Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M. Semiempirical double-hybrid density functional with improved description of long-range correlation. The Journal of Physical Chemistry. A. 112: 2702-12. PMID 18318517 DOI: 10.1021/jp710439w  1
2008 Chai JD, Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. The Journal of Chemical Physics. 128: 084106. PMID 18315032 DOI: 10.1063/1.2834918  1
2008 Chai JD, Head-Gordon M. Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals Chemical Physics Letters. 467: 176-178. DOI: 10.1016/j.cplett.2008.10.070  1
2007 Chai JD, Weeks JD. Orbital-free density functional theory: Kinetic potentials and ab initio local pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.205122  1
2004 Chai JD, Weeks JD. Modified statistical treatment of kinetic energy in the Thomas-Fermi model Journal of Physical Chemistry B. 108: 6870-6876.  1
2003 Chai JD, Stroud D, Hafner J, Kresse G. Dynamic structure factor of liquid and amorphous Ge from ab initio simulations Physical Review B - Condensed Matter and Materials Physics. 67: 1042051-10420510.  1
2001 Chai JD, Barabash SV, Stroud D. Simple model for the variation of superfluid density with Zn concentration in YBa2Cu3O7-δ Physica C: Superconductivity and Its Applications. 366: 13-22. DOI: 10.1016/S0921-4534(01)00931-5  1
Show low-probability matches.